REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z94_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDDAGL PGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.117 63.100 0.027 0.000 0.800 2 P CB 0.000 31.712 31.700 0.020 0.000 0.726 3 N N -0.721 117.991 118.700 0.020 0.000 2.661 3 N HA -0.128 4.612 4.740 0.000 0.000 0.249 3 N C -0.399 175.108 175.510 -0.005 0.000 1.142 3 N CA 2.151 55.207 53.050 0.011 0.000 0.727 3 N CB -1.089 37.405 38.487 0.011 0.000 1.099 3 N HN 0.692 nan 8.380 nan 0.000 0.558 4 T N -0.334 114.216 114.554 -0.007 0.000 2.900 4 T HA 0.745 5.095 4.350 0.000 0.000 0.295 4 T C -0.611 174.048 174.700 -0.069 0.000 1.044 4 T CA -0.530 61.549 62.100 -0.035 0.000 0.995 4 T CB 2.310 71.168 68.868 -0.018 0.000 1.072 4 T HN 0.030 nan 8.240 nan 0.000 0.473 5 I N 1.615 122.093 120.570 -0.153 0.000 2.619 5 I HA 0.510 4.680 4.170 0.000 0.000 0.292 5 I C -0.759 175.238 176.117 -0.201 0.000 1.100 5 I CA -0.594 60.510 61.300 -0.325 0.000 1.043 5 I CB 1.981 39.632 38.000 -0.582 0.000 1.239 5 I HN 0.462 nan 8.210 nan 0.000 0.420 6 R N 6.583 127.066 120.500 -0.027 0.000 2.532 6 R HA 0.786 5.126 4.340 0.000 0.000 0.297 6 R C -1.686 174.687 176.300 0.122 0.000 0.984 6 R CA -0.765 55.346 56.100 0.018 0.000 0.884 6 R CB 1.878 32.211 30.300 0.056 0.000 1.182 6 R HN 0.428 nan 8.270 nan 0.000 0.442 7 L N 2.602 123.833 121.223 0.013 0.000 2.386 7 L HA 0.513 4.853 4.340 0.000 0.000 0.271 7 L C -0.548 176.371 176.870 0.081 0.000 0.993 7 L CA -0.856 54.025 54.840 0.068 0.000 0.819 7 L CB 2.100 44.140 42.059 -0.032 0.000 1.294 7 L HN 0.542 nan 8.230 nan 0.000 0.414 8 H N 4.148 123.232 119.070 0.024 0.000 2.759 8 H HA 0.607 5.163 4.556 0.000 0.000 0.354 8 H C -1.521 173.823 175.328 0.027 0.000 1.074 8 H CA -0.718 55.338 56.048 0.012 0.000 1.226 8 H CB 1.835 31.600 29.762 0.005 0.000 1.648 8 H HN 0.543 nan 8.280 nan 0.000 0.529 9 R N 3.356 123.485 120.500 -0.619 0.000 2.740 9 R HA 0.351 4.691 4.340 0.000 0.000 0.273 9 R C -1.303 174.739 176.300 -0.430 0.000 0.998 9 R CA -1.007 54.867 56.100 -0.376 0.000 0.900 9 R CB 2.511 32.732 30.300 -0.132 0.000 1.223 9 R HN 0.297 nan 8.270 nan 0.000 0.466 10 V N 3.840 123.628 119.914 -0.211 0.000 2.370 10 V HA 0.459 4.579 4.120 0.000 0.000 0.283 10 V C -0.037 176.016 176.094 -0.068 0.000 1.023 10 V CA -0.622 61.610 62.300 -0.112 0.000 0.857 10 V CB 1.518 33.327 31.823 -0.024 0.000 0.985 10 V HN 0.440 nan 8.190 nan 0.000 0.443 11 L N 3.560 124.748 121.223 -0.059 0.000 2.329 11 L HA 0.464 4.804 4.340 0.000 0.000 0.279 11 L C 0.709 177.562 176.870 -0.029 0.000 1.014 11 L CA -0.352 54.461 54.840 -0.045 0.000 0.814 11 L CB 2.096 44.124 42.059 -0.052 0.000 1.257 11 L HN 0.508 nan 8.230 nan 0.000 0.424 12 S N 2.649 118.334 115.700 -0.026 0.000 3.456 12 S HA 0.497 4.968 4.470 0.000 0.000 0.229 12 S C 0.073 174.662 174.600 -0.018 0.000 1.416 12 S CA -0.297 57.893 58.200 -0.017 0.000 1.197 12 S CB -0.385 62.807 63.200 -0.014 0.000 1.201 12 S HN 0.620 nan 8.310 nan 0.000 0.479 13 A N 1.920 124.730 122.820 -0.017 0.000 2.594 13 A HA 0.748 5.068 4.320 0.000 0.000 0.295 13 A C -3.235 174.347 177.584 -0.004 0.000 1.071 13 A CA -1.904 50.125 52.037 -0.013 0.000 0.685 13 A CB 0.981 19.967 19.000 -0.023 0.000 1.285 13 A HN 0.152 nan 8.150 nan 0.000 0.405 14 P HA 0.217 nan 4.420 nan 0.000 0.269 14 P C -1.983 175.329 177.300 0.021 0.000 1.209 14 P CA -0.809 62.296 63.100 0.008 0.000 0.776 14 P CB 0.419 32.124 31.700 0.009 0.000 0.876 15 P HA -0.233 nan 4.420 nan 0.000 0.216 15 P C 1.405 178.746 177.300 0.069 0.000 1.150 15 P CA 1.386 64.505 63.100 0.032 0.000 0.843 15 P CB 0.104 31.804 31.700 -0.000 0.000 0.787 16 E N -0.148 120.078 120.200 0.043 0.000 2.077 16 E HA -0.202 4.148 4.350 0.000 0.000 0.193 16 E C 2.182 178.870 176.600 0.145 0.000 0.989 16 E CA 1.327 57.772 56.400 0.075 0.000 0.800 16 E CB -0.591 29.126 29.700 0.028 0.000 0.746 16 E HN -0.016 nan 8.360 nan 0.000 0.452 17 R N -0.352 120.202 120.500 0.091 0.000 2.075 17 R HA -0.083 4.257 4.340 0.000 0.000 0.232 17 R C 2.160 178.513 176.300 0.089 0.000 1.126 17 R CA 1.483 57.628 56.100 0.075 0.000 0.963 17 R CB -0.180 30.140 30.300 0.033 0.000 0.858 17 R HN 0.171 nan 8.270 nan 0.000 0.435 18 V N 0.346 120.319 119.914 0.100 0.000 2.295 18 V HA -0.265 3.855 4.120 0.000 0.000 0.246 18 V C 2.017 178.277 176.094 0.277 0.000 1.049 18 V CA 1.876 64.248 62.300 0.120 0.000 1.024 18 V CB -0.856 31.040 31.823 0.122 0.000 0.648 18 V HN 0.388 nan 8.190 nan 0.000 0.447 19 Y N 1.417 121.805 120.300 0.147 0.000 2.114 19 Y HA -0.340 4.211 4.550 0.000 0.000 0.282 19 Y C 2.772 178.788 175.900 0.193 0.000 1.165 19 Y CA 2.402 60.598 58.100 0.160 0.000 1.148 19 Y CB -0.330 38.167 38.460 0.062 0.000 0.972 19 Y HN 0.067 nan 8.280 nan 0.000 0.504 20 R N 0.040 120.653 120.500 0.188 0.000 2.091 20 R HA -0.175 4.165 4.340 0.000 0.000 0.238 20 R C 2.388 178.724 176.300 0.060 0.000 1.136 20 R CA 1.373 57.520 56.100 0.079 0.000 0.959 20 R CB -0.637 29.732 30.300 0.115 0.000 0.856 20 R HN 0.472 nan 8.270 nan 0.000 0.437 21 A N -0.690 122.185 122.820 0.091 0.000 2.070 21 A HA -0.122 4.198 4.320 0.000 0.000 0.220 21 A C 1.696 179.427 177.584 0.246 0.000 1.159 21 A CA 1.010 53.104 52.037 0.095 0.000 0.656 21 A CB -0.477 18.437 19.000 -0.144 0.000 0.800 21 A HN 0.375 nan 8.150 nan 0.000 0.453 22 F N -0.980 119.075 119.950 0.174 0.000 2.710 22 F HA 0.205 4.732 4.527 0.000 0.000 0.298 22 F C 1.582 177.405 175.800 0.039 0.000 1.137 22 F CA 0.793 58.941 58.000 0.247 0.000 1.444 22 F CB 0.239 39.336 39.000 0.161 0.000 1.111 22 F HN 0.099 nan 8.300 nan 0.000 0.580 23 L N -1.927 119.331 121.223 0.059 0.000 2.717 23 L HA 0.163 4.503 4.340 0.000 0.000 0.239 23 L C 0.041 176.887 176.870 -0.041 0.000 1.086 23 L CA -0.112 54.686 54.840 -0.070 0.000 0.897 23 L CB 0.147 42.053 42.059 -0.256 0.000 1.214 23 L HN -0.249 nan 8.230 nan 0.000 0.508 24 D N 1.722 122.116 120.400 -0.010 0.000 2.339 24 D HA 0.101 4.742 4.640 0.000 0.000 0.256 24 D C -1.723 174.539 176.300 -0.064 0.000 1.214 24 D CA -1.975 52.007 54.000 -0.030 0.000 0.877 24 D CB 1.755 42.558 40.800 0.006 0.000 1.111 24 D HN -0.120 nan 8.370 nan 0.000 0.478 25 P HA -0.121 nan 4.420 nan 0.000 0.217 25 P C 1.477 178.696 177.300 -0.136 0.000 1.148 25 P CA 0.950 63.913 63.100 -0.230 0.000 0.828 25 P CB 0.241 31.618 31.700 -0.539 0.000 0.783 26 L N -1.740 119.427 121.223 -0.093 0.000 2.179 26 L HA -0.047 4.293 4.340 0.000 0.000 0.208 26 L C 2.426 179.291 176.870 -0.009 0.000 1.096 26 L CA 1.241 56.053 54.840 -0.047 0.000 0.779 26 L CB -1.036 41.006 42.059 -0.029 0.000 0.922 26 L HN -0.038 nan 8.230 nan 0.000 0.443 27 A N 0.466 123.304 122.820 0.030 0.000 1.854 27 A HA -0.098 4.222 4.320 0.000 0.000 0.214 27 A C 2.237 179.886 177.584 0.108 0.000 1.192 27 A CA 1.009 53.130 52.037 0.141 0.000 0.611 27 A CB -0.658 18.464 19.000 0.204 0.000 0.832 27 A HN 0.277 nan 8.150 nan 0.000 0.442 28 L N -0.404 120.779 121.223 -0.066 0.000 2.043 28 L HA -0.260 4.080 4.340 0.000 0.000 0.212 28 L C 3.030 179.681 176.870 -0.366 0.000 1.075 28 L CA 1.284 55.877 54.840 -0.411 0.000 0.752 28 L CB -0.500 41.413 42.059 -0.244 0.000 0.891 28 L HN 0.439 nan 8.230 nan 0.000 0.432 29 A N -0.591 122.127 122.820 -0.170 0.000 2.019 29 A HA -0.232 4.088 4.320 0.000 0.000 0.219 29 A C 2.393 179.904 177.584 -0.123 0.000 1.164 29 A CA 1.901 53.868 52.037 -0.117 0.000 0.644 29 A CB -0.342 18.619 19.000 -0.064 0.000 0.805 29 A HN 0.393 nan 8.150 nan 0.000 0.449 30 K N -0.936 119.409 120.400 -0.092 0.000 2.141 30 K HA -0.037 4.283 4.320 0.000 0.000 0.202 30 K C 1.950 178.551 176.600 0.002 0.000 1.045 30 K CA 1.047 57.316 56.287 -0.031 0.000 0.971 30 K CB -0.298 32.224 32.500 0.036 0.000 0.795 30 K HN 0.824 nan 8.250 nan 0.000 0.459 31 W N 0.533 121.778 121.300 -0.091 0.000 2.762 31 W HA 0.028 4.688 4.660 0.000 0.000 0.265 31 W C 1.165 177.605 176.519 -0.131 0.000 1.263 31 W CA -0.276 57.006 57.345 -0.105 0.000 1.411 31 W CB -0.465 28.929 29.460 -0.110 0.000 1.065 31 W HN -0.003 nan 8.180 nan 0.000 0.609 32 L N 3.508 124.142 121.223 -0.982 0.000 1.994 32 L HA 0.080 4.420 4.340 0.000 0.000 0.208 32 L C -1.333 175.200 176.870 -0.560 0.000 1.071 32 L CA 1.617 55.858 54.840 -0.998 0.000 0.745 32 L CB -1.969 39.553 42.059 -0.895 0.000 0.892 32 L HN -0.321 nan 8.230 nan 0.000 0.431 33 P HA 0.113 nan 4.420 nan 0.000 0.267 33 P C -2.569 174.459 177.300 -0.453 0.000 1.205 33 P CA -1.098 61.415 63.100 -0.978 0.000 0.765 33 P CB 0.200 31.396 31.700 -0.840 0.000 0.828 34 P HA 0.088 nan 4.420 nan 0.000 0.275 34 P C -0.089 177.265 177.300 0.090 0.000 1.270 34 P CA -0.171 62.872 63.100 -0.095 0.000 0.791 34 P CB 0.306 31.951 31.700 -0.091 0.000 1.089 35 E N 0.035 120.301 120.200 0.108 0.000 2.465 35 E HA 0.197 4.548 4.350 0.000 0.000 0.260 35 E C 1.041 177.698 176.600 0.095 0.000 0.980 35 E CA 0.947 57.397 56.400 0.082 0.000 0.927 35 E CB -0.477 29.258 29.700 0.057 0.000 0.934 35 E HN 0.779 nan 8.360 nan 0.000 0.459 36 G N 2.631 111.420 108.800 -0.018 0.000 2.179 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 36 G C -0.230 174.495 174.900 -0.293 0.000 0.977 36 G CA -0.172 44.844 45.100 -0.141 0.000 0.641 36 G HN 0.412 nan 8.290 nan 0.000 0.533 37 F N -0.230 119.685 119.950 -0.059 0.000 2.546 37 F HA 0.710 5.237 4.527 0.000 0.000 0.320 37 F C 0.556 176.272 175.800 -0.141 0.000 1.076 37 F CA -0.586 57.361 58.000 -0.088 0.000 0.928 37 F CB 2.263 41.126 39.000 -0.230 0.000 1.189 37 F HN 0.329 nan 8.300 nan 0.000 0.465 38 V N -0.601 119.389 119.914 0.126 0.000 2.960 38 V HA 0.736 4.856 4.120 0.000 0.000 0.315 38 V C -0.998 175.118 176.094 0.038 0.000 1.087 38 V CA -1.148 61.175 62.300 0.038 0.000 0.982 38 V CB 1.379 33.263 31.823 0.102 0.000 1.039 38 V HN 0.954 nan 8.190 nan 0.000 0.437 39 C N 2.970 122.275 119.300 0.008 0.000 2.455 39 C HA 0.785 5.245 4.460 0.000 0.000 0.320 39 C C -0.414 174.626 174.990 0.084 0.000 1.226 39 C CA -0.473 58.606 59.018 0.102 0.000 1.569 39 C CB 1.038 28.814 27.740 0.061 0.000 2.200 39 C HN 1.165 nan 8.230 nan 0.000 0.491 40 K N 4.639 125.102 120.400 0.103 0.000 2.463 40 K HA 0.640 4.960 4.320 0.000 0.000 0.255 40 K C -1.353 175.252 176.600 0.008 0.000 0.942 40 K CA -0.448 55.866 56.287 0.045 0.000 0.814 40 K CB 1.566 34.093 32.500 0.045 0.000 1.122 40 K HN 0.621 nan 8.250 nan 0.000 0.425 41 V N 6.774 126.689 119.914 0.002 0.000 2.408 41 V HA 0.078 4.198 4.120 0.000 0.000 0.267 41 V C 0.845 176.961 176.094 0.036 0.000 1.047 41 V CA -0.323 61.980 62.300 0.004 0.000 0.937 41 V CB 0.911 32.737 31.823 0.005 0.000 0.999 41 V HN 0.806 nan 8.190 nan 0.000 0.472 42 L N 3.775 124.992 121.223 -0.011 0.000 2.084 42 L HA 0.237 4.578 4.340 0.000 0.000 0.202 42 L C 0.959 177.839 176.870 0.017 0.000 1.074 42 L CA 1.399 56.230 54.840 -0.014 0.000 0.757 42 L CB -0.154 41.858 42.059 -0.078 0.000 0.918 42 L HN 0.642 nan 8.230 nan 0.000 0.444 43 E N -1.667 118.543 120.200 0.017 0.000 2.314 43 E HA 0.448 4.799 4.350 0.000 0.000 0.272 43 E C -1.218 175.456 176.600 0.124 0.000 0.884 43 E CA -0.500 55.898 56.400 -0.004 0.000 0.753 43 E CB 1.735 31.402 29.700 -0.055 0.000 1.213 43 E HN 0.315 nan 8.360 nan 0.000 0.432 44 H N -0.770 118.347 119.070 0.078 0.000 2.661 44 H HA 0.263 4.819 4.556 0.000 0.000 0.243 44 H C -1.536 173.875 175.328 0.138 0.000 1.410 44 H CA -0.814 55.314 56.048 0.133 0.000 1.509 44 H CB 0.246 30.059 29.762 0.084 0.000 1.761 44 H HN 0.199 nan 8.280 nan 0.000 0.576 45 D N 3.091 123.597 120.400 0.178 0.000 2.468 45 D HA 0.265 4.906 4.640 0.000 0.000 0.218 45 D C 0.365 176.804 176.300 0.232 0.000 1.155 45 D CA -0.429 53.657 54.000 0.143 0.000 0.924 45 D CB 0.350 41.213 40.800 0.104 0.000 1.029 45 D HN 0.719 nan 8.370 nan 0.000 0.515 46 A N 5.494 128.370 122.820 0.094 0.000 3.046 46 A HA 0.217 4.537 4.320 0.000 0.000 0.259 46 A C 0.474 177.963 177.584 -0.158 0.000 1.843 46 A CA -0.175 51.755 52.037 -0.177 0.000 1.451 46 A CB -0.635 18.264 19.000 -0.169 0.000 1.025 46 A HN 0.600 nan 8.150 nan 0.000 0.625 47 R N -1.214 119.264 120.500 -0.037 0.000 2.680 47 R HA 0.552 4.892 4.340 0.000 0.000 0.269 47 R C -1.369 174.999 176.300 0.113 0.000 1.026 47 R CA -0.977 55.133 56.100 0.016 0.000 0.889 47 R CB 0.769 31.094 30.300 0.043 0.000 1.241 47 R HN -0.079 nan 8.270 nan 0.000 0.463 48 V N 2.170 122.141 119.914 0.095 0.000 2.539 48 V HA 0.143 4.263 4.120 0.000 0.000 0.300 48 V C 1.570 177.745 176.094 0.135 0.000 1.019 48 V CA 2.040 64.419 62.300 0.132 0.000 1.160 48 V CB 0.234 32.110 31.823 0.088 0.000 0.901 48 V HN 1.148 nan 8.190 nan 0.000 0.481 49 G N 3.658 112.555 108.800 0.163 0.000 2.241 49 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 49 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 49 G C 0.614 175.595 174.900 0.135 0.000 0.998 49 G CA -0.024 45.149 45.100 0.123 0.000 0.621 49 G HN 1.439 nan 8.290 nan 0.000 0.519 50 G N 0.547 109.466 108.800 0.198 0.000 2.491 50 G HA2 0.676 4.636 3.960 0.000 0.000 0.242 50 G HA3 0.676 4.636 3.960 0.000 0.000 0.242 50 G C 0.384 175.404 174.900 0.200 0.000 1.266 50 G CA 0.908 46.130 45.100 0.204 0.000 0.844 50 G HN 1.518 nan 8.290 nan 0.000 0.571 51 A N 1.184 124.076 122.820 0.120 0.000 2.269 51 A HA 0.893 5.213 4.320 0.000 0.000 0.319 51 A C -0.772 176.887 177.584 0.125 0.000 1.110 51 A CA -0.585 51.490 52.037 0.064 0.000 0.847 51 A CB 0.974 19.965 19.000 -0.015 0.000 1.161 51 A HN 1.613 nan 8.150 nan 0.000 0.497 52 Y N -1.385 118.813 120.300 -0.171 0.000 2.581 52 Y HA 0.783 5.333 4.550 0.000 0.000 0.337 52 Y C -0.900 174.877 175.900 -0.205 0.000 1.108 52 Y CA -1.082 56.925 58.100 -0.155 0.000 1.033 52 Y CB 1.007 39.352 38.460 -0.191 0.000 1.318 52 Y HN 0.902 nan 8.280 nan 0.000 0.459 56 F N 1.555 121.629 119.950 0.206 0.000 2.450 56 F HA 0.602 5.129 4.527 0.000 0.000 0.332 56 F C -0.483 175.498 175.800 0.302 0.000 1.093 56 F CA -1.472 56.677 58.000 0.247 0.000 1.003 56 F CB 1.592 40.716 39.000 0.207 0.000 1.151 56 F HN 0.387 nan 8.300 nan 0.000 0.474 57 L N 2.598 124.122 121.223 0.501 0.000 2.409 57 L HA 0.626 4.966 4.340 0.000 0.000 0.272 57 L C -0.084 176.982 176.870 0.328 0.000 0.980 57 L CA -0.811 54.243 54.840 0.357 0.000 0.826 57 L CB 1.600 43.780 42.059 0.202 0.000 1.268 57 L HN 0.654 nan 8.230 nan 0.000 0.407 58 A N 2.068 124.987 122.820 0.165 0.000 2.444 58 A HA 0.198 4.518 4.320 0.000 0.000 0.273 58 A C 0.822 178.322 177.584 -0.140 0.000 1.136 58 A CA -0.019 51.818 52.037 -0.334 0.000 0.799 58 A CB -0.310 18.522 19.000 -0.281 0.000 1.081 58 A HN 0.746 nan 8.150 nan 0.000 0.509 59 F N 3.223 123.016 119.950 -0.262 0.000 2.171 59 F HA -0.113 4.414 4.527 0.000 0.000 0.300 59 F C 2.215 177.942 175.800 -0.121 0.000 1.090 59 F CA 2.128 60.043 58.000 -0.142 0.000 1.293 59 F CB -0.068 38.858 39.000 -0.124 0.000 1.013 59 F HN 0.585 nan 8.300 nan 0.000 0.486 60 A N -0.810 121.941 122.820 -0.114 0.000 1.897 60 A HA -0.123 4.197 4.320 0.000 0.000 0.215 60 A C 2.271 179.752 177.584 -0.172 0.000 1.181 60 A CA 1.897 53.850 52.037 -0.141 0.000 0.620 60 A CB -1.070 17.886 19.000 -0.074 0.000 0.821 60 A HN 0.441 nan 8.150 nan 0.000 0.443 61 S N -3.068 112.543 115.700 -0.149 0.000 2.497 61 S HA 0.405 4.875 4.470 0.000 0.000 0.218 61 S C 1.544 176.074 174.600 -0.117 0.000 1.023 61 S CA 1.168 59.300 58.200 -0.114 0.000 0.913 61 S CB 0.196 63.352 63.200 -0.073 0.000 0.800 61 S HN 1.876 nan 8.310 nan 0.000 0.505 62 G N 1.024 109.746 108.800 -0.131 0.000 2.225 62 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 62 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 62 G C -0.031 174.842 174.900 -0.045 0.000 0.988 62 G CA 0.237 45.276 45.100 -0.103 0.000 0.625 62 G HN 0.739 nan 8.290 nan 0.000 0.527 63 Q N 1.015 120.794 119.800 -0.036 0.000 2.308 63 Q HA 0.262 4.602 4.340 0.000 0.000 0.313 63 Q C 0.462 176.461 176.000 -0.002 0.000 1.075 63 Q CA 0.708 56.491 55.803 -0.035 0.000 0.995 63 Q CB 0.271 29.001 28.738 -0.012 0.000 1.107 63 Q HN 0.525 nan 8.270 nan 0.000 0.380 64 K N 2.973 123.324 120.400 -0.082 0.000 2.156 64 K HA 0.318 4.638 4.320 0.000 0.000 0.250 64 K C -1.350 175.135 176.600 -0.192 0.000 0.955 64 K CA -0.663 55.609 56.287 -0.024 0.000 0.855 64 K CB 0.955 33.455 32.500 -0.001 0.000 1.101 64 K HN 0.659 nan 8.250 nan 0.000 0.434 65 H N 0.548 119.736 119.070 0.197 0.000 3.096 65 H HA 0.344 4.901 4.556 0.000 0.000 0.335 65 H C -1.384 174.078 175.328 0.224 0.000 0.990 65 H CA -0.630 55.542 56.048 0.208 0.000 1.393 65 H CB 1.814 31.716 29.762 0.234 0.000 1.742 65 H HN 0.738 nan 8.280 nan 0.000 0.501 66 A N 3.915 126.903 122.820 0.279 0.000 2.337 66 A HA 0.771 5.091 4.320 0.000 0.000 0.329 66 A C -0.952 176.716 177.584 0.140 0.000 1.146 66 A CA -0.586 51.494 52.037 0.071 0.000 0.800 66 A CB 0.660 19.641 19.000 -0.031 0.000 1.220 66 A HN 0.482 nan 8.150 nan 0.000 0.472 67 F N -0.368 119.471 119.950 -0.185 0.000 2.643 67 F HA 0.942 5.469 4.527 0.000 0.000 0.314 67 F C 0.104 175.642 175.800 -0.437 0.000 1.096 67 F CA -0.575 57.221 58.000 -0.340 0.000 0.953 67 F CB 1.307 39.932 39.000 -0.625 0.000 1.345 67 F HN 1.002 nan 8.300 nan 0.000 0.468 68 G N -0.987 107.588 108.800 -0.376 0.000 2.559 68 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 68 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 68 G C -1.195 173.325 174.900 -0.633 0.000 1.424 68 G CA -0.280 44.364 45.100 -0.760 0.000 0.786 68 G HN 1.653 nan 8.290 nan 0.000 0.485 69 G N -1.133 107.154 108.800 -0.855 0.000 2.364 69 G HA2 0.640 4.600 3.960 0.000 0.000 0.286 69 G HA3 0.640 4.600 3.960 0.000 0.000 0.286 69 G C -1.650 173.200 174.900 -0.082 0.000 1.241 69 G CA -0.783 44.156 45.100 -0.268 0.000 0.887 69 G HN 0.732 nan 8.290 nan 0.000 0.484 70 R N -0.943 119.605 120.500 0.080 0.000 2.771 70 R HA 0.518 4.858 4.340 0.000 0.000 0.274 70 R C -1.573 174.742 176.300 0.025 0.000 0.987 70 R CA -0.804 55.322 56.100 0.043 0.000 0.908 70 R CB 1.919 32.254 30.300 0.057 0.000 1.213 70 R HN 0.452 nan 8.270 nan 0.000 0.468 71 Y N 1.447 121.862 120.300 0.192 0.000 2.319 71 Y HA 0.096 4.646 4.550 0.000 0.000 0.328 71 Y C 1.215 177.187 175.900 0.121 0.000 1.133 71 Y CA -0.395 57.798 58.100 0.155 0.000 1.265 71 Y CB 0.735 39.247 38.460 0.088 0.000 1.218 71 Y HN 0.369 nan 8.280 nan 0.000 0.508 72 L N 1.579 122.957 121.223 0.259 0.000 2.470 72 L HA 0.193 4.533 4.340 0.000 0.000 0.219 72 L C 0.080 177.027 176.870 0.129 0.000 1.071 72 L CA 0.895 55.826 54.840 0.152 0.000 0.850 72 L CB -0.397 41.721 42.059 0.098 0.000 1.040 72 L HN 0.741 nan 8.230 nan 0.000 0.475 73 E N 0.009 120.298 120.200 0.149 0.000 2.378 73 E HA 0.531 4.881 4.350 0.000 0.000 0.283 73 E C -1.309 175.359 176.600 0.113 0.000 0.979 73 E CA -0.546 55.916 56.400 0.104 0.000 0.795 73 E CB 1.795 31.534 29.700 0.065 0.000 1.221 73 E HN -0.074 nan 8.360 nan 0.000 0.428 74 L N 1.687 122.966 121.223 0.094 0.000 2.504 74 L HA 0.435 4.775 4.340 0.000 0.000 0.265 74 L C -1.227 175.708 176.870 0.108 0.000 0.975 74 L CA -0.948 53.972 54.840 0.133 0.000 0.864 74 L CB 1.965 44.075 42.059 0.086 0.000 1.212 74 L HN 0.386 nan 8.230 nan 0.000 0.416 75 V N 3.600 123.557 119.914 0.071 0.000 2.326 75 V HA 0.324 4.444 4.120 0.000 0.000 0.281 75 V C -2.155 173.701 176.094 -0.398 0.000 1.015 75 V CA -1.939 60.308 62.300 -0.089 0.000 0.823 75 V CB 1.677 33.458 31.823 -0.071 0.000 1.009 75 V HN 0.503 nan 8.190 nan 0.000 0.436 76 P HA -0.004 nan 4.420 nan 0.000 0.255 76 P C 1.112 177.871 177.300 -0.901 0.000 1.151 76 P CA 1.710 64.133 63.100 -1.128 0.000 0.767 76 P CB 0.211 31.650 31.700 -0.435 0.000 0.736 77 G N 2.998 111.086 108.800 -1.186 0.000 2.187 77 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 77 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 77 G C 0.673 175.450 174.900 -0.205 0.000 1.000 77 G CA 0.569 45.451 45.100 -0.364 0.000 0.718 77 G HN 0.585 nan 8.290 nan 0.000 0.519 78 E N -1.421 118.639 120.200 -0.233 0.000 2.713 78 E HA 0.186 4.537 4.350 0.000 0.000 0.201 78 E C 1.057 177.636 176.600 -0.036 0.000 0.935 78 E CA 0.498 56.836 56.400 -0.103 0.000 1.273 78 E CB 0.664 30.298 29.700 -0.110 0.000 1.221 78 E HN 0.736 nan 8.360 nan 0.000 0.547 79 R N 0.337 120.840 120.500 0.005 0.000 2.690 79 R HA 0.614 4.954 4.340 0.000 0.000 0.269 79 R C -1.753 174.619 176.300 0.120 0.000 1.037 79 R CA -0.623 55.499 56.100 0.037 0.000 0.877 79 R CB 0.963 31.259 30.300 -0.008 0.000 1.255 79 R HN -0.077 nan 8.270 nan 0.000 0.467 80 I N 1.086 121.684 120.570 0.046 0.000 2.607 80 I HA 0.507 4.677 4.170 0.000 0.000 0.290 80 I C -0.916 175.225 176.117 0.040 0.000 1.129 80 I CA -0.781 60.569 61.300 0.083 0.000 1.042 80 I CB 2.454 40.486 38.000 0.054 0.000 1.242 80 I HN 0.645 nan 8.210 nan 0.000 0.421 81 R N 5.926 126.490 120.500 0.107 0.000 2.628 81 R HA 0.695 5.035 4.340 0.000 0.000 0.288 81 R C -2.060 174.337 176.300 0.161 0.000 0.980 81 R CA -0.492 55.613 56.100 0.008 0.000 0.891 81 R CB 1.966 32.262 30.300 -0.007 0.000 1.188 81 R HN 0.614 nan 8.270 nan 0.000 0.450 82 Y N -0.999 119.350 120.300 0.082 0.000 2.609 82 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 82 Y C -0.936 174.998 175.900 0.056 0.000 1.129 82 Y CA -1.154 56.980 58.100 0.057 0.000 1.040 82 Y CB 1.046 39.472 38.460 -0.056 0.000 1.310 82 Y HN 0.590 nan 8.280 nan 0.000 0.460 83 T N -0.387 114.344 114.554 0.294 0.000 2.913 83 T HA 0.481 4.831 4.350 0.000 0.000 0.287 83 T C -1.038 173.852 174.700 0.315 0.000 1.008 83 T CA -0.312 61.902 62.100 0.190 0.000 1.067 83 T CB 1.505 70.432 68.868 0.098 0.000 0.996 83 T HN 0.764 nan 8.240 nan 0.000 0.513 84 D N 1.237 121.738 120.400 0.168 0.000 2.763 84 D HA 0.281 4.921 4.640 0.000 0.000 0.235 84 D C -0.742 175.507 176.300 -0.086 0.000 1.334 84 D CA -0.640 53.425 54.000 0.109 0.000 0.950 84 D CB 1.402 42.323 40.800 0.203 0.000 1.433 84 D HN 0.860 nan 8.370 nan 0.000 0.580 85 R N 1.731 122.143 120.500 -0.146 0.000 2.744 85 R HA 0.623 4.964 4.340 0.000 0.000 0.279 85 R C -0.838 175.357 176.300 -0.176 0.000 0.977 85 R CA -0.814 55.200 56.100 -0.142 0.000 0.906 85 R CB 1.083 31.358 30.300 -0.041 0.000 1.197 85 R HN -0.015 nan 8.270 nan 0.000 0.463 86 F N 0.876 120.842 119.950 0.028 0.000 2.371 86 F HA 0.215 4.742 4.527 0.000 0.000 0.329 86 F C 0.973 176.791 175.800 0.029 0.000 1.107 86 F CA -0.253 57.776 58.000 0.048 0.000 1.137 86 F CB 1.262 40.276 39.000 0.024 0.000 1.214 86 F HN 0.649 nan 8.300 nan 0.000 0.536 87 D N -0.956 119.597 120.400 0.256 0.000 2.249 87 D HA -0.090 4.550 4.640 0.000 0.000 0.205 87 D C 0.100 176.475 176.300 0.125 0.000 0.962 87 D CA 0.719 54.797 54.000 0.129 0.000 0.860 87 D CB -0.155 40.693 40.800 0.080 0.000 0.955 87 D HN 0.315 nan 8.370 nan 0.000 0.505 88 D N 0.197 120.696 120.400 0.165 0.000 2.472 88 D HA 0.047 4.687 4.640 0.000 0.000 0.248 88 D C 1.022 177.366 176.300 0.073 0.000 1.174 88 D CA 0.004 54.063 54.000 0.098 0.000 0.883 88 D CB 1.017 41.866 40.800 0.081 0.000 1.149 88 D HN 0.077 nan 8.370 nan 0.000 0.488 89 A N 3.496 126.345 122.820 0.047 0.000 2.121 89 A HA 0.006 4.326 4.320 0.000 0.000 0.218 89 A C 1.963 179.562 177.584 0.026 0.000 1.154 89 A CA 1.333 53.392 52.037 0.036 0.000 0.679 89 A CB -0.281 18.733 19.000 0.025 0.000 0.795 89 A HN 0.625 nan 8.150 nan 0.000 0.458 90 G N -0.974 107.835 108.800 0.015 0.000 2.848 90 G HA2 0.267 4.227 3.960 0.000 0.000 0.208 90 G HA3 0.267 4.227 3.960 0.000 0.000 0.208 90 G C 0.603 175.494 174.900 -0.015 0.000 1.152 90 G CA 0.240 45.340 45.100 -0.000 0.000 0.789 90 G HN 0.423 nan 8.290 nan 0.000 0.531 91 L N 1.894 123.112 121.223 -0.007 0.000 2.839 91 L HA 0.287 4.627 4.340 0.000 0.000 0.259 91 L C -2.335 174.585 176.870 0.084 0.000 1.369 91 L CA -1.531 53.303 54.840 -0.011 0.000 0.845 91 L CB 1.146 43.108 42.059 -0.161 0.000 1.181 91 L HN -0.060 nan 8.230 nan 0.000 0.529 92 P HA 0.388 nan 4.420 nan 0.000 0.275 92 P C 0.056 177.398 177.300 0.071 0.000 1.228 92 P CA 0.323 63.463 63.100 0.066 0.000 0.786 92 P CB 1.822 33.547 31.700 0.040 0.000 0.927 93 G N 1.180 110.021 108.800 0.067 0.000 2.760 93 G HA2 -0.004 3.956 3.960 0.000 0.000 0.540 93 G HA3 -0.004 3.956 3.960 0.000 0.000 0.540 93 G C -1.304 173.627 174.900 0.051 0.000 1.476 93 G CA -0.735 44.398 45.100 0.055 0.000 0.949 93 G HN 0.551 nan 8.290 nan 0.000 0.633 97 T N 1.372 115.708 114.554 -0.364 0.000 2.841 97 T HA 0.790 5.140 4.350 0.000 0.000 0.283 97 T C -0.400 174.019 174.700 -0.469 0.000 1.000 97 T CA -0.657 61.183 62.100 -0.433 0.000 0.977 97 T CB 1.972 70.529 68.868 -0.519 0.000 0.979 97 T HN 0.663 nan 8.240 nan 0.000 0.446 98 T N 2.035 116.405 114.554 -0.308 0.000 2.841 98 T HA 0.633 4.983 4.350 0.000 0.000 0.285 98 T C -0.571 173.994 174.700 -0.225 0.000 0.991 98 T CA -0.959 61.000 62.100 -0.234 0.000 0.966 98 T CB 0.710 69.489 68.868 -0.148 0.000 0.962 98 T HN 0.603 nan 8.240 nan 0.000 0.438 99 I N 4.702 125.134 120.570 -0.230 0.000 2.359 99 I HA 0.439 4.609 4.170 0.000 0.000 0.294 99 I C 0.714 176.725 176.117 -0.177 0.000 0.987 99 I CA -0.388 60.744 61.300 -0.280 0.000 1.225 99 I CB 1.358 39.034 38.000 -0.541 0.000 1.366 99 I HN 0.990 nan 8.210 nan 0.000 0.466 100 T N 5.398 119.870 114.554 -0.136 0.000 2.848 100 T HA 0.797 5.147 4.350 0.000 0.000 0.285 100 T C -0.609 174.058 174.700 -0.056 0.000 0.995 100 T CA -0.738 61.317 62.100 -0.075 0.000 0.970 100 T CB 1.791 70.628 68.868 -0.052 0.000 0.976 100 T HN 0.334 nan 8.240 nan 0.000 0.441 101 L N 1.945 123.148 121.223 -0.033 0.000 2.354 101 L HA 0.919 5.259 4.340 0.000 0.000 0.269 101 L C -0.222 176.639 176.870 -0.015 0.000 1.005 101 L CA -1.223 53.608 54.840 -0.015 0.000 0.819 101 L CB 2.123 44.188 42.059 0.012 0.000 1.311 101 L HN 1.044 nan 8.230 nan 0.000 0.423 102 A N 2.794 125.610 122.820 -0.007 0.000 2.574 102 A HA 0.838 5.158 4.320 0.000 0.000 0.297 102 A C -2.899 174.683 177.584 -0.003 0.000 1.062 102 A CA -1.389 50.644 52.037 -0.007 0.000 0.686 102 A CB 1.842 20.843 19.000 0.001 0.000 1.285 102 A HN 0.356 nan 8.150 nan 0.000 0.403 103 P HA 0.578 nan 4.420 nan 0.000 0.272 103 P C -0.846 176.455 177.300 0.001 0.000 1.223 103 P CA 0.029 63.126 63.100 -0.005 0.000 0.784 103 P CB 0.538 32.232 31.700 -0.010 0.000 0.923 104 L N 0.414 121.638 121.223 0.001 0.000 2.491 104 L HA 0.288 4.628 4.340 0.000 0.000 0.254 104 L C 1.135 178.006 176.870 0.002 0.000 1.048 104 L CA -0.578 54.265 54.840 0.005 0.000 0.855 104 L CB 1.779 43.844 42.059 0.009 0.000 1.466 104 L HN 0.172 nan 8.230 nan 0.000 0.409 105 S N -0.455 115.247 115.700 0.003 0.000 2.423 105 S HA -0.135 4.336 4.470 0.000 0.000 0.231 105 S C 1.503 176.104 174.600 0.001 0.000 1.014 105 S CA 1.354 59.555 58.200 0.001 0.000 0.965 105 S CB -0.280 62.922 63.200 0.002 0.000 0.785 105 S HN 0.826 nan 8.310 nan 0.000 0.495 106 C N -0.226 119.076 119.300 0.002 0.000 2.563 106 C HA 0.683 5.144 4.460 0.000 0.000 0.268 106 C C 1.694 176.682 174.990 -0.003 0.000 1.365 106 C CA 0.087 59.105 59.018 -0.000 0.000 1.754 106 C CB -0.707 27.034 27.740 0.001 0.000 1.932 106 C HN 0.552 nan 8.230 nan 0.000 0.536 107 G N 0.671 109.470 108.800 -0.003 0.000 2.010 107 G HA2 0.498 4.458 3.960 0.000 0.000 0.088 107 G HA3 0.498 4.458 3.960 0.000 0.000 0.088 107 G C -0.573 174.324 174.900 -0.004 0.000 1.216 107 G CA 0.449 45.546 45.100 -0.005 0.000 1.074 107 G HN 1.461 nan 8.290 nan 0.000 0.300 108 A N -0.257 122.558 122.820 -0.009 0.000 2.594 108 A HA 0.665 4.985 4.320 0.000 0.000 0.295 108 A C -2.078 175.493 177.584 -0.021 0.000 1.071 108 A CA 0.087 52.119 52.037 -0.008 0.000 0.685 108 A CB 1.870 20.869 19.000 -0.002 0.000 1.285 108 A HN 0.571 nan 8.150 nan 0.000 0.405 109 D N 1.165 121.556 120.400 -0.014 0.000 2.193 109 D HA 0.504 5.144 4.640 0.000 0.000 0.244 109 D C -1.552 174.717 176.300 -0.051 0.000 1.064 109 D CA -0.162 53.822 54.000 -0.027 0.000 0.845 109 D CB 1.520 42.350 40.800 0.051 0.000 1.148 109 D HN 0.429 nan 8.370 nan 0.000 0.464 110 L N 2.521 123.660 121.223 -0.140 0.000 2.381 110 L HA 0.465 4.805 4.340 0.000 0.000 0.274 110 L C -1.398 175.404 176.870 -0.113 0.000 0.988 110 L CA -0.259 54.521 54.840 -0.101 0.000 0.824 110 L CB 1.937 43.958 42.059 -0.064 0.000 1.263 110 L HN 0.179 nan 8.230 nan 0.000 0.410 111 S N 5.818 121.491 115.700 -0.045 0.000 2.532 111 S HA 0.776 5.246 4.470 0.000 0.000 0.299 111 S C -0.708 173.837 174.600 -0.092 0.000 1.105 111 S CA -0.411 57.783 58.200 -0.010 0.000 1.018 111 S CB 1.297 64.523 63.200 0.044 0.000 1.021 111 S HN 0.532 nan 8.310 nan 0.000 0.483 112 I N 2.308 122.803 120.570 -0.124 0.000 2.533 112 I HA 0.591 4.761 4.170 0.000 0.000 0.290 112 I C -0.976 174.999 176.117 -0.237 0.000 1.056 112 I CA -0.981 60.176 61.300 -0.239 0.000 1.057 112 I CB 2.057 39.820 38.000 -0.394 0.000 1.240 112 I HN 0.350 nan 8.210 nan 0.000 0.423 113 V N 6.403 126.174 119.914 -0.239 0.000 2.525 113 V HA 0.447 4.567 4.120 0.000 0.000 0.299 113 V C -1.137 174.821 176.094 -0.226 0.000 1.034 113 V CA -0.103 62.077 62.300 -0.199 0.000 0.863 113 V CB 1.942 33.688 31.823 -0.128 0.000 0.999 113 V HN 0.878 nan 8.190 nan 0.000 0.423 114 Q N 4.701 124.367 119.800 -0.223 0.000 2.357 114 Q HA 0.538 4.878 4.340 0.000 0.000 0.266 114 Q C -0.764 175.167 176.000 -0.115 0.000 1.021 114 Q CA -0.424 55.274 55.803 -0.175 0.000 0.784 114 Q CB 1.598 30.240 28.738 -0.160 0.000 1.243 114 Q HN 0.855 nan 8.270 nan 0.000 0.465 115 E N 1.254 121.399 120.200 -0.091 0.000 2.221 115 E HA 0.545 4.895 4.350 0.000 0.000 0.268 115 E C 0.091 176.670 176.600 -0.036 0.000 0.933 115 E CA -0.194 56.172 56.400 -0.058 0.000 0.809 115 E CB 1.611 31.279 29.700 -0.055 0.000 1.190 115 E HN 0.873 nan 8.360 nan 0.000 0.406 116 G N 1.853 110.643 108.800 -0.017 0.000 2.147 116 G HA2 -0.277 3.684 3.960 0.000 0.000 0.244 116 G HA3 -0.277 3.684 3.960 0.000 0.000 0.244 116 G C 0.151 175.061 174.900 0.016 0.000 1.005 116 G CA -0.219 44.881 45.100 -0.001 0.000 0.713 116 G HN 0.448 nan 8.290 nan 0.000 0.515 117 I N 1.507 122.087 120.570 0.017 0.000 2.752 117 I HA 0.120 4.291 4.170 0.000 0.000 0.289 117 I C -1.320 174.830 176.117 0.054 0.000 1.197 117 I CA -1.451 59.877 61.300 0.046 0.000 1.432 117 I CB 0.458 38.477 38.000 0.033 0.000 1.359 117 I HN -0.060 nan 8.210 nan 0.000 0.571 118 P HA -0.047 nan 4.420 nan 0.000 0.266 118 P C -0.108 177.212 177.300 0.033 0.000 1.193 118 P CA 0.139 63.278 63.100 0.064 0.000 0.770 118 P CB 0.457 32.208 31.700 0.086 0.000 0.836 119 D N 1.974 122.388 120.400 0.023 0.000 2.263 119 D HA -0.114 4.526 4.640 0.000 0.000 0.208 119 D C 1.710 178.014 176.300 0.007 0.000 0.971 119 D CA 1.283 55.292 54.000 0.016 0.000 0.867 119 D CB -0.438 40.371 40.800 0.014 0.000 0.929 119 D HN 0.350 nan 8.370 nan 0.000 0.492 120 A N 0.058 122.876 122.820 -0.004 0.000 2.208 120 A HA 0.051 4.371 4.320 0.000 0.000 0.209 120 A C 0.627 178.190 177.584 -0.035 0.000 1.161 120 A CA 0.176 52.201 52.037 -0.020 0.000 0.782 120 A CB 0.025 19.005 19.000 -0.034 0.000 0.816 120 A HN 0.046 nan 8.150 nan 0.000 0.477 121 I N 1.015 121.569 120.570 -0.027 0.000 2.330 121 I HA 0.289 4.459 4.170 0.000 0.000 0.286 121 I C -2.843 173.277 176.117 0.005 0.000 1.025 121 I CA -3.080 58.202 61.300 -0.031 0.000 1.197 121 I CB 0.642 38.623 38.000 -0.031 0.000 1.358 121 I HN -0.087 nan 8.210 nan 0.000 0.467 122 P HA 0.136 nan 4.420 nan 0.000 0.263 122 P C -1.911 175.423 177.300 0.057 0.000 1.195 122 P CA -0.831 62.291 63.100 0.038 0.000 0.762 122 P CB 0.227 31.952 31.700 0.042 0.000 0.799 123 P HA -0.224 nan 4.420 nan 0.000 0.217 123 P C 1.375 178.773 177.300 0.163 0.000 1.148 123 P CA 1.312 64.455 63.100 0.073 0.000 0.828 123 P CB -0.175 31.577 31.700 0.087 0.000 0.783 124 E N -0.689 119.635 120.200 0.206 0.000 2.153 124 E HA -0.220 4.130 4.350 0.000 0.000 0.194 124 E C 1.372 178.103 176.600 0.218 0.000 0.988 124 E CA 1.181 57.742 56.400 0.268 0.000 0.811 124 E CB -0.997 28.798 29.700 0.159 0.000 0.746 124 E HN 0.185 nan 8.360 nan 0.000 0.466 125 N N 0.819 119.600 118.700 0.135 0.000 2.188 125 N HA -0.085 4.656 4.740 0.000 0.000 0.184 125 N C 1.732 177.310 175.510 0.113 0.000 1.018 125 N CA 1.379 54.491 53.050 0.103 0.000 0.858 125 N CB -0.601 37.919 38.487 0.054 0.000 0.989 125 N HN 0.302 nan 8.380 nan 0.000 0.426 126 C N -0.307 119.058 119.300 0.108 0.000 2.440 126 C HA -0.020 4.440 4.460 0.000 0.000 0.278 126 C C 2.293 177.418 174.990 0.225 0.000 1.295 126 C CA -0.077 59.020 59.018 0.131 0.000 1.738 126 C CB -1.252 26.537 27.740 0.081 0.000 1.987 126 C HN 0.386 nan 8.230 nan 0.000 0.492 127 Y N 1.261 121.683 120.300 0.204 0.000 2.145 127 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 127 Y C 2.407 178.420 175.900 0.189 0.000 1.145 127 Y CA 1.365 59.584 58.100 0.199 0.000 1.148 127 Y CB -0.746 37.787 38.460 0.122 0.000 0.981 127 Y HN 0.232 nan 8.280 nan 0.000 0.507 128 L N -1.188 120.213 121.223 0.298 0.000 2.042 128 L HA -0.215 4.125 4.340 0.000 0.000 0.210 128 L C 2.633 179.602 176.870 0.166 0.000 1.076 128 L CA 1.446 56.405 54.840 0.198 0.000 0.749 128 L CB -1.135 41.011 42.059 0.145 0.000 0.893 128 L HN 0.332 nan 8.230 nan 0.000 0.432 129 G N -1.033 107.845 108.800 0.130 0.000 2.414 129 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 129 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 129 G C 1.201 176.124 174.900 0.039 0.000 1.188 129 G CA 0.372 45.486 45.100 0.024 0.000 0.783 129 G HN 0.348 nan 8.290 nan 0.000 0.537 130 W N 1.019 122.381 121.300 0.104 0.000 2.374 130 W HA 0.013 4.673 4.660 0.000 0.000 0.288 130 W C 3.094 179.709 176.519 0.160 0.000 1.218 130 W CA 1.134 58.565 57.345 0.143 0.000 1.245 130 W CB 0.001 29.536 29.460 0.125 0.000 1.126 130 W HN 0.263 nan 8.180 nan 0.000 0.545 131 Q N -0.201 119.822 119.800 0.371 0.000 2.124 131 Q HA -0.270 4.071 4.340 0.000 0.000 0.202 131 Q C 2.100 178.217 176.000 0.196 0.000 0.977 131 Q CA 1.650 57.611 55.803 0.264 0.000 0.850 131 Q CB -0.376 28.490 28.738 0.214 0.000 0.901 131 Q HN 0.465 nan 8.270 nan 0.000 0.429 132 Q N -0.437 119.458 119.800 0.159 0.000 2.083 132 Q HA -0.084 4.257 4.340 0.000 0.000 0.198 132 Q C 2.244 178.321 176.000 0.128 0.000 0.969 132 Q CA 1.413 57.283 55.803 0.113 0.000 0.838 132 Q CB 0.160 28.945 28.738 0.078 0.000 0.900 132 Q HN 0.227 nan 8.270 nan 0.000 0.436 133 S N 0.832 116.617 115.700 0.141 0.000 2.382 133 S HA -0.117 4.353 4.470 0.000 0.000 0.228 133 S C 1.764 176.591 174.600 0.377 0.000 1.027 133 S CA 0.808 59.146 58.200 0.230 0.000 0.991 133 S CB -0.141 63.108 63.200 0.083 0.000 0.823 133 S HN 0.159 nan 8.310 nan 0.000 0.469 134 L N 1.750 123.175 121.223 0.337 0.000 2.141 134 L HA 0.013 4.353 4.340 0.000 0.000 0.209 134 L C 2.133 179.057 176.870 0.090 0.000 1.094 134 L CA 1.586 56.556 54.840 0.217 0.000 0.763 134 L CB -0.665 41.544 42.059 0.249 0.000 0.908 134 L HN 0.216 nan 8.230 nan 0.000 0.437 135 K N -1.007 119.458 120.400 0.108 0.000 2.057 135 K HA -0.160 4.160 4.320 0.000 0.000 0.206 135 K C 2.010 178.636 176.600 0.044 0.000 1.050 135 K CA 1.242 57.566 56.287 0.061 0.000 0.935 135 K CB -0.128 32.412 32.500 0.066 0.000 0.715 135 K HN 0.440 nan 8.250 nan 0.000 0.439 136 Q N 0.709 120.561 119.800 0.087 0.000 2.124 136 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 136 Q C 2.184 178.213 176.000 0.048 0.000 0.977 136 Q CA 0.979 56.839 55.803 0.095 0.000 0.850 136 Q CB -0.185 28.648 28.738 0.158 0.000 0.901 136 Q HN 0.171 nan 8.270 nan 0.000 0.429 137 L N 0.885 122.080 121.223 -0.047 0.000 2.012 137 L HA -0.159 4.181 4.340 0.000 0.000 0.210 137 L C 2.211 178.903 176.870 -0.296 0.000 1.073 137 L CA 2.091 56.647 54.840 -0.473 0.000 0.748 137 L CB -0.759 40.724 42.059 -0.960 0.000 0.891 137 L HN 0.136 nan 8.230 nan 0.000 0.431 138 A N -0.321 122.401 122.820 -0.164 0.000 1.883 138 A HA -0.151 4.169 4.320 0.000 0.000 0.217 138 A C 2.471 180.011 177.584 -0.073 0.000 1.186 138 A CA 1.992 53.967 52.037 -0.104 0.000 0.624 138 A CB -1.318 17.649 19.000 -0.054 0.000 0.822 138 A HN 0.608 nan 8.150 nan 0.000 0.444 139 A N -0.842 121.950 122.820 -0.047 0.000 1.978 139 A HA -0.028 4.292 4.320 0.000 0.000 0.220 139 A C 2.137 179.702 177.584 -0.031 0.000 1.170 139 A CA 1.824 53.846 52.037 -0.025 0.000 0.636 139 A CB -0.479 18.518 19.000 -0.004 0.000 0.810 139 A HN 0.757 nan 8.150 nan 0.000 0.448 140 L N -1.273 119.920 121.223 -0.050 0.000 2.102 140 L HA 0.104 4.444 4.340 0.000 0.000 0.202 140 L C 2.252 179.085 176.870 -0.062 0.000 1.076 140 L CA 1.768 56.581 54.840 -0.044 0.000 0.761 140 L CB -0.299 41.741 42.059 -0.032 0.000 0.921 140 L HN 0.106 nan 8.230 nan 0.000 0.444 141 V N -0.707 119.142 119.914 -0.108 0.000 2.788 141 V HA -0.084 4.036 4.120 0.000 0.000 0.251 141 V C 2.213 178.274 176.094 -0.055 0.000 1.068 141 V CA 1.341 63.587 62.300 -0.089 0.000 1.090 141 V CB -0.130 31.612 31.823 -0.135 0.000 0.710 141 V HN 0.563 nan 8.190 nan 0.000 0.467 142 E N 0.920 121.088 120.200 -0.053 0.000 2.158 142 E HA 0.025 4.375 4.350 0.000 0.000 0.191 142 E C -1.369 175.218 176.600 -0.022 0.000 0.982 142 E CA 0.125 56.505 56.400 -0.034 0.000 0.823 142 E CB -0.739 28.941 29.700 -0.033 0.000 0.766 142 E HN 0.606 nan 8.360 nan 0.000 0.468 143 P HA -0.038 nan 4.420 nan 0.000 0.269 143 P C 0.089 177.383 177.300 -0.009 0.000 1.215 143 P CA 0.146 63.239 63.100 -0.012 0.000 0.780 143 P CB 0.539 32.232 31.700 -0.011 0.000 0.898 144 D N 0.000 120.396 120.400 -0.006 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 144 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683